Information card for entry 2105531

Structure parameters

• Formula: C58 H64 N2 O12
• Calculated formula: C58.06 H42 N2 O12.04
• Title of publication: Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 95 - 103
• a: 20.341 ± 0.006 Å
• b: 11.709 ± 0.003 Å
• c: 23.875 ± 0.008 Å
• α: 90°
• β: 112.39 ± 0.02°
• γ: 90°
• Cell volume: 5258 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections: 0.3669
• Weighted residual factors for significantly intense reflections: 0.28
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No